3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C34H45N7O3S — CID 174271447

About 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 174271447) has the molecular formula C34H45N7O3S and a molecular weight of 631.85 g/mol. Its IUPAC name is 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 174271447
• Molecular Formula: C34H45N7O3S
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.33
• IUPAC Name: 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C4CCN(c5cccc(SN6CCC(N)CC6)c5)CC4)CC3)c21
• InChI: InChI=1S/C34H45N7O3S/c1-37-32-28(6-3-7-29(32)41(34(37)44)30-8-9-31(42)36-33(30)43)23-10-16-38(17-11-23)25-14-18-39(19-15-25)26-4-2-5-27(22-26)45-40-20-12-24(35)13-21-40/h2-7,22-25,30H,8-21,35H2,1H3,(H,36,42,43)
• InChIKey: XYXXMDPXCFPYRA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 108.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 174271447) is 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C4CCN(c5cccc(SN6CCC(N)CC6)c5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XYXXMDPXCFPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O3S/c1-37-32-28(6-3-7-29(32)41(34(37)44)30-8-9-31(42)36-33(30)43)23-10-16-38(17-11-23)25-14-18-39(19-15-25)26-4-2-5-27(22-26)45-40-20-12-24(35)13-21-40/h2-7,22-25,30H,8-21,35H2,1H3,(H,36,42,43).

What are the key properties of 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 631.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174271447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).